(2S)-3-(cyclopropylmethylamino)-1-[4-[(4S,5R)-4,5-dimethyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one

C27H35F4N5O — CID 70308489

IUPAC(2S)-3-(cyclopropylmethylamino)-1-[4-[(4S,5R)-4,5-dimethyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
SMILESC[C@@H]1CCC2=C1[C@@](C)(N1CCN(C(=O)[C@H](CNCC3CC3)c3ccc(C(F)(F)F)cc3F)CC1)N=CN2
InChIInChI=1S/C27H35F4N5O/c1-17-3-8-23-24(17)26(2,34-16-33-23)36-11-9-35(10-12-36)25(37)21(15-32-14-18-4-5-18)20-7-6-19(13-22(20)28)27(29,30)31/h6-7,13,16-18,21,32H,3-5,8-12,14-15H2,1-2H3,(H,33,34)/t17-,21-,26-/m1/s1
InChIKeyAJXVNLUZWDXDOW-HIIGZGGBSA-N
MW521.60 g/mol
LogP4.10
Rot. Bonds7

About (2S)-3-(cyclopropylmethylamino)-1-[4-[(4S,5R)-4,5-dimethyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one

(2S)-3-(cyclopropylmethylamino)-1-[4-[(4S,5R)-4,5-dimethyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 70308489) has the molecular formula C27H35F4N5O and a molecular weight of 521.60 g/mol. Its IUPAC name is (2S)-3-(cyclopropylmethylamino)-1-[4-[(4S,5R)-4,5-dimethyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name(2S)-3-(cyclopropylmethylamino)-1-[4-[(4S,5R)-4,5-dimethyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID70308489
Molecular FormulaC27H35F4N5O
Molecular Weight521.60 g/mol
Exact Mass521.28
IUPAC Name(2S)-3-(cyclopropylmethylamino)-1-[4-[(4S,5R)-4,5-dimethyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
SMILESC[C@@H]1CCC2=C1[C@@](C)(N1CCN(C(=O)[C@H](CNCC3CC3)c3ccc(C(F)(F)F)cc3F)CC1)N=CN2
InChIInChI=1S/C27H35F4N5O/c1-17-3-8-23-24(17)26(2,34-16-33-23)36-11-9-35(10-12-36)25(37)21(15-32-14-18-4-5-18)20-7-6-19(13-22(20)28)27(29,30)31/h6-7,13,16-18,21,32H,3-5,8-12,14-15H2,1-2H3,(H,33,34)/t17-,21-,26-/m1/s1
InChIKeyAJXVNLUZWDXDOW-HIIGZGGBSA-N
XLogP4.10
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-(cyclopropylmethylamino)-1-[4-[(4S,5R)-4,5-dimethyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(cyclopropylmethylamino)-1-[4-[(4S,5R)-4,5-dimethyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of (2S)-3-(cyclopropylmethylamino)-1-[4-[(4S,5R)-4,5-dimethyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one (CID 70308489) is (2S)-3-(cyclopropylmethylamino)-1-[4-[(4S,5R)-4,5-dimethyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for (2S)-3-(cyclopropylmethylamino)-1-[4-[(4S,5R)-4,5-dimethyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for (2S)-3-(cyclopropylmethylamino)-1-[4-[(4S,5R)-4,5-dimethyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one is C[C@@H]1CCC2=C1[C@@](C)(N1CCN(C(=O)[C@H](CNCC3CC3)c3ccc(C(F)(F)F)cc3F)CC1)N=CN2.
What is the InChIKey of (2S)-3-(cyclopropylmethylamino)-1-[4-[(4S,5R)-4,5-dimethyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is AJXVNLUZWDXDOW-HIIGZGGBSA-N. The full InChI is InChI=1S/C27H35F4N5O/c1-17-3-8-23-24(17)26(2,34-16-33-23)36-11-9-35(10-12-36)25(37)21(15-32-14-18-4-5-18)20-7-6-19(13-22(20)28)27(29,30)31/h6-7,13,16-18,21,32H,3-5,8-12,14-15H2,1-2H3,(H,33,34)/t17-,21-,26-/m1/s1.
What are the key properties of (2S)-3-(cyclopropylmethylamino)-1-[4-[(4S,5R)-4,5-dimethyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
(2S)-3-(cyclopropylmethylamino)-1-[4-[(4S,5R)-4,5-dimethyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 521.60 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(cyclopropylmethylamino)-1-[4-[(4S,5R)-4,5-dimethyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 70308489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).